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Compound Detail

CHEMBL4104691

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COCCn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104691
Phase Preclinical
Structure Type MOL
InChI Key CTHLAPNHCMOVBE-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

364.2
MW (Da)
4.24
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl2N3O2
MW 364.23
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.34

Activity Summary

IC50 4 meas. best 8.97
Ki 3 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 9.32 9.32 0.5 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 9.32 9.32 0.5 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.97 8.97 1.1 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.42 8.42 3.8 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.54 5.54 2870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 0.48 nM 9.32 Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] A Ki = 0.48 nM 9.32 Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B Ki = 0.48 nM 9.32 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 1.08 nM 8.97 Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insec... 28107736
Amine oxidase [flavin-containing] B IC50 = 1.072 nM 8.97 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 3.82 nM 8.42 Inhibition of MAOB in Sprague-Dawley rat liver mitochondria using p-tyramine as ... 28107736
Amine oxidase [flavin-containing] A IC50 = 2870.0 nM 5.54 Inhibition of recombinant human MAOA expressed in baculovirus-infected BTI insec... 28107736

Literature References

PubMed DOI Target Context # Activities
28107736 10.1016/j.ejmech.2017.01.011 Amine oxidase [flavin-containing] B 5
31265934 10.1016/j.ejmech.2019.06.041 Amine oxidase [flavin-containing] B 3
28107736 10.1016/j.ejmech.2017.01.011 Amine oxidase [flavin-containing] A 2
28107736 10.1016/j.ejmech.2017.01.011 Unchecked 1
31265934 10.1016/j.ejmech.2019.06.041 Amine oxidase [flavin-containing] A 1
31265934 10.1016/j.ejmech.2019.06.041 Acetylcholinesterase 1
31265934 10.1016/j.ejmech.2019.06.041 Cholinesterase 1
31265934 10.1016/j.ejmech.2019.06.041 Unchecked 1

Data from ChEMBL 36 via Core Engine